WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H4O2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-305.228160726 Hartree
Dipole Moment	3.2381 Debye
Server	default (2770164)
CPU time	20.6 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 98
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.22624 Hartree
2	-	2	-19.16386 Hartree
3	-	2	-10.34126 Hartree
4	-	2	-10.27094 Hartree
5	-	2	-10.22959 Hartree
6	-	2	-10.19603 Hartree
7	-	2	-1.15199 Hartree
8	-	2	-1.05154 Hartree
9	-	2	-0.80388 Hartree
10	-	2	-0.75164 Hartree
11	-	2	-0.60987 Hartree
12	-	2	-0.55629 Hartree
13	-	2	-0.51797 Hartree
14	-	2	-0.51187 Hartree
15	-	2	-0.48204 Hartree
16	-	2	-0.43291 Hartree
17	-	2	-0.42058 Hartree
18	-	2	-0.40927 Hartree
19	-	2	-0.36966 Hartree
20	-	2	-0.36950 Hartree
21	-	2	-0.29118 Hartree
22	-	2	-0.25554 Hartree
23	-	0	-0.01516 Hartree
24	-	0	0.01006 Hartree
25	-	0	0.08426 Hartree
26	-	0	0.10452 Hartree
27	-	0	0.12206 Hartree
28	-	0	0.14166 Hartree
29	-	0	0.16884 Hartree
30	-	0	0.20697 Hartree
31	-	0	0.25282 Hartree
32	-	0	0.30829 Hartree
33	-	0	0.32449 Hartree
34	-	0	0.33331 Hartree
35	-	0	0.47969 Hartree
36	-	0	0.51138 Hartree
37	-	0	0.53098 Hartree
38	-	0	0.53278 Hartree
39	-	0	0.55204 Hartree
40	-	0	0.59042 Hartree
41	-	0	0.63917 Hartree
42	-	0	0.65579 Hartree
43	-	0	0.65951 Hartree
44	-	0	0.68863 Hartree
45	-	0	0.73783 Hartree
46	-	0	0.76235 Hartree
47	-	0	0.81620 Hartree
48	-	0	0.82694 Hartree
49	-	0	0.84510 Hartree
50	-	0	0.86852 Hartree
51	-	0	0.90657 Hartree
52	-	0	0.91520 Hartree
53	-	0	0.97163 Hartree
54	-	0	1.04217 Hartree
55	-	0	1.08485 Hartree
56	-	0	1.09740 Hartree
57	-	0	1.12020 Hartree
58	-	0	1.14471 Hartree
59	-	0	1.27446 Hartree
60	-	0	1.33495 Hartree
61	-	0	1.35365 Hartree
62	-	0	1.44140 Hartree
63	-	0	1.50010 Hartree
64	-	0	1.58790 Hartree
65	-	0	1.64810 Hartree
66	-	0	1.65041 Hartree
67	-	0	1.68316 Hartree
68	-	0	1.73229 Hartree
69	-	0	1.75269 Hartree
70	-	0	1.77624 Hartree
71	-	0	1.84887 Hartree
72	-	0	1.88005 Hartree
73	-	0	1.93028 Hartree
74	-	0	1.96058 Hartree
75	-	0	1.98422 Hartree
76	-	0	2.04584 Hartree
77	-	0	2.04738 Hartree
78	-	0	2.13552 Hartree
79	-	0	2.24890 Hartree
80	-	0	2.30331 Hartree
81	-	0	2.33778 Hartree
82	-	0	2.35361 Hartree
83	-	0	2.37719 Hartree
84	-	0	2.52172 Hartree
85	-	0	2.58772 Hartree
86	-	0	2.70322 Hartree
87	-	0	2.71141 Hartree
88	-	0	2.79219 Hartree
89	-	0	2.89409 Hartree
90	-	0	2.96305 Hartree
91	-	0	3.07296 Hartree
92	-	0	3.13403 Hartree
93	-	0	4.00684 Hartree
94	-	0	4.05906 Hartree
95	-	0	4.11615 Hartree
96	-	0	4.25384 Hartree
97	-	0	4.51912 Hartree
98	-	0	4.64372 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.60306
2	C	0.28761
3	O	-0.49935
4	C	0.81912
5	O	-0.53046
6	C	-0.50441
7	H	0.23643
8	H	0.23928
9	H	0.27741
10	H	0.27741

Natural Atomic Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999116446	-10.096955855 Hartree
2	C1 Val(2S)	1.095727584	-0.300956918 Hartree
3	C1 Ryd(3S)	0.000390167	1.389976038 Hartree
4	C1 Ryd(4S)	0.000013066	4.237608309 Hartree
5	C1 Val(2p)	1.159516547	-0.127473117 Hartree
6	C1 Ryd(3p)	0.002842866	0.513223177 Hartree
7	C1 Val(2p)	1.065469977	-0.132037221 Hartree
8	C1 Ryd(3p)	0.001931685	0.592306300 Hartree
9	C1 Val(2p)	1.273123772	-0.130373030 Hartree
10	C1 Ryd(3p)	0.001000960	0.830070418 Hartree
11	C1 Ryd(3d)	0.001195599	2.289124444 Hartree
12	C1 Ryd(3d)	0.000766517	2.111489338 Hartree
13	C1 Ryd(3d)	0.000289991	1.743675437 Hartree
14	C1 Ryd(3d)	0.000576103	2.042220930 Hartree
15	C1 Ryd(3d)	0.001096695	2.183711017 Hartree
16	C2 Cor(1S)	1.998928898	-10.139576914 Hartree
17	C2 Val(2S)	0.852842503	-0.183918054 Hartree
18	C2 Ryd(3S)	0.003271840	0.959056712 Hartree
19	C2 Ryd(4S)	0.000145876	4.065667208 Hartree
20	C2 Val(2p)	0.809460013	-0.064623575 Hartree
21	C2 Ryd(3p)	0.008940897	0.804827673 Hartree
22	C2 Val(2p)	1.004737901	-0.072008286 Hartree
23	C2 Ryd(3p)	0.004709724	0.982424296 Hartree
24	C2 Val(2p)	1.021560003	-0.140683862 Hartree
25	C2 Ryd(3p)	0.002097802	0.618340920 Hartree
26	C2 Ryd(3d)	0.001666706	2.549768498 Hartree
27	C2 Ryd(3d)	0.000629216	1.953603202 Hartree
28	C2 Ryd(3d)	0.001668878	2.054700300 Hartree
29	C2 Ryd(3d)	0.001283797	2.507857139 Hartree
30	C2 Ryd(3d)	0.000441136	2.310420122 Hartree
31	O3 Cor(1S)	1.999741944	-18.992954571 Hartree
32	O3 Val(2S)	1.651995077	-0.938995017 Hartree
33	O3 Ryd(3S)	0.000698014	1.986863873 Hartree
34	O3 Ryd(4S)	0.000069068	3.990449951 Hartree
35	O3 Val(2p)	1.708774575	-0.382895559 Hartree
36	O3 Ryd(3p)	0.001011731	1.011700742 Hartree
37	O3 Val(2p)	1.398449357	-0.324892687 Hartree
38	O3 Ryd(3p)	0.000684116	1.315370197 Hartree
39	O3 Val(2p)	1.719810469	-0.340560720 Hartree
40	O3 Ryd(3p)	0.001100209	1.032246371 Hartree
41	O3 Ryd(3d)	0.005552928	2.295911956 Hartree
42	O3 Ryd(3d)	0.005415189	1.762335368 Hartree
43	O3 Ryd(3d)	0.000171595	1.756068259 Hartree
44	O3 Ryd(3d)	0.003139321	1.976028208 Hartree
45	O3 Ryd(3d)	0.002732911	2.010958714 Hartree
46	C4 Cor(1S)	1.999477496	-10.232124294 Hartree
47	C4 Val(2S)	0.807279694	-0.206700752 Hartree
48	C4 Ryd(3S)	0.010312145	1.153608272 Hartree
49	C4 Ryd(4S)	0.000458185	3.670661177 Hartree
50	C4 Val(2p)	0.827608184	-0.071939302 Hartree
51	C4 Ryd(3p)	0.008185476	0.646701071 Hartree
52	C4 Val(2p)	0.724266818	0.013146325 Hartree
53	C4 Ryd(3p)	0.019353687	0.759291247 Hartree
54	C4 Val(2p)	0.773023671	-0.151460134 Hartree
55	C4 Ryd(3p)	0.002151724	0.555046416 Hartree
56	C4 Ryd(3d)	0.003764400	2.728764155 Hartree
57	C4 Ryd(3d)	0.000618796	1.932674344 Hartree
58	C4 Ryd(3d)	0.002204491	2.313131203 Hartree
59	C4 Ryd(3d)	0.001876662	2.555170847 Hartree
60	C4 Ryd(3d)	0.000298502	2.364588649 Hartree
61	O5 Cor(1S)	1.999787571	-18.894523725 Hartree
62	O5 Val(2S)	1.699828644	-0.909395757 Hartree
63	O5 Ryd(3S)	0.001281526	2.349862932 Hartree
64	O5 Ryd(4S)	0.000112636	3.397405025 Hartree
65	O5 Val(2p)	1.807527300	-0.269515707 Hartree
66	O5 Ryd(3p)	0.001429787	1.137763766 Hartree
67	O5 Val(2p)	1.592677068	-0.325243084 Hartree
68	O5 Ryd(3p)	0.000370770	1.379300836 Hartree
69	O5 Val(2p)	1.410394154	-0.258909069 Hartree
70	O5 Ryd(3p)	0.000665682	1.027138953 Hartree
71	O5 Ryd(3d)	0.005092265	2.010597531 Hartree
72	O5 Ryd(3d)	0.000103223	1.787341340 Hartree
73	O5 Ryd(3d)	0.004801066	1.871721039 Hartree
74	O5 Ryd(3d)	0.004954994	2.370505695 Hartree
75	O5 Ryd(3d)	0.001433784	1.986625556 Hartree
76	C6 Cor(1S)	1.998949784	-10.058387643 Hartree
77	C6 Val(2S)	1.056855265	-0.227343425 Hartree
78	C6 Ryd(3S)	0.001060523	1.223831789 Hartree
79	C6 Ryd(4S)	0.000009499	3.841665509 Hartree
80	C6 Val(2p)	1.229472588	-0.067442886 Hartree
81	C6 Ryd(3p)	0.002202265	0.965545592 Hartree
82	C6 Val(2p)	1.122000906	-0.058929261 Hartree
83	C6 Ryd(3p)	0.002646301	0.523668235 Hartree
84	C6 Val(2p)	1.086974833	-0.124127608 Hartree
85	C6 Ryd(3p)	0.001424794	0.574212004 Hartree
86	C6 Ryd(3d)	0.000685374	2.269487632 Hartree
87	C6 Ryd(3d)	0.000012898	1.676945400 Hartree
88	C6 Ryd(3d)	0.000788225	1.942170159 Hartree
89	C6 Ryd(3d)	0.000749264	2.292221708 Hartree
90	C6 Ryd(3d)	0.000575057	2.135128506 Hartree
91	H7 Val(1S)	0.762677272	0.068482746 Hartree
92	H7 Ryd(2S)	0.000888720	0.614052358 Hartree
93	H8 Val(1S)	0.760317061	0.061197744 Hartree
94	H8 Ryd(2S)	0.000404485	0.600054166 Hartree
95	H9 Val(1S)	0.721892450	0.047740647 Hartree
96	H9 Ryd(2S)	0.000694956	0.614144150 Hartree
97	H10 Val(1S)	0.721892450	0.047740647 Hartree
98	H10 Ryd(2S)	0.000694956	0.614144150 Hartree

Natural Hybrid Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(24.47%)p3.08(75.46%)d0.00(0.07%)	1.016224853	-0.128279591 Hartree
2	BD(1)C2(C1) 2s(31.36%)p2.19(68.58%)d0.00(0.06%)	0.974962557	-0.131542057 Hartree
3	BD(1)C1(C4) 1s(20.43%)p3.89(79.49%)d0.00(0.08%)	1.067688978	-0.155505584 Hartree
4	BD(1)C4(C1) 4s(38.77%)p1.58(61.15%)d0.00(0.08%)	0.977741129	-0.154196464 Hartree
5	BD(1)C1(H9) 1s(27.52%)p2.63(72.43%)d0.00(0.05%)	1.257582524	-0.195273359 Hartree
6	BD(1)H9(C1) 9s(100.00%)	0.721890559	0.048665778 Hartree
7	BD(1)C1(H10) 1s(27.52%)p2.63(72.43%)d0.00(0.05%)	1.257582524	-0.195273359 Hartree
8	BD(1)H10(C1) 10s(100.00%)	0.721890559	0.048665778 Hartree
9	BD(1)C2(O3) 2s(23.91%)p3.18(75.94%)d0.01(0.15%)	0.653541803	-0.077273594 Hartree
10	BD(1)O3(C2) 3s(29.67%)p2.36(70.03%)d0.01(0.30%)	1.367943350	-0.502805643 Hartree
11	BD(1)C2(C6) 2s(44.54%)p1.24(55.43%)d0.00(0.02%)	1.045038350	-0.095217967 Hartree
12	BD(1)C6(C2) 6s(38.08%)p1.62(61.87%)d0.00(0.05%)	0.967381732	-0.030458121 Hartree
13	BD(2)C2(C6) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.022005664	-0.141134676 Hartree
14	BD(2)C6(C2) 6s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.088607217	-0.125457185 Hartree
15	BD(1)O3(C4) 3s(25.73%)p2.87(73.98%)d0.01(0.29%)	1.424228096	-0.495203176 Hartree
16	BD(1)C4(O3) 4s(26.80%)p2.72(73.00%)d0.01(0.20%)	0.687036064	-0.079744305 Hartree
17	BD(1)C4(O5) 4s(34.57%)p1.89(65.32%)d0.00(0.10%)	0.700834054	0.010970892 Hartree
18	BD(1)O5(C4) 5s(42.11%)p1.37(57.51%)d0.01(0.38%)	1.324706362	-0.530024428 Hartree
19	BD(2)C4(O5) 4s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.773704166	-0.149571491 Hartree
20	BD(2)O5(C4) 5s(0.00%)p1.00(99.66%)d0.00(0.34%)	1.415295754	-0.260134320 Hartree
21	BD(1)C6(H7) 6s(30.39%)p2.29(69.56%)d0.00(0.05%)	1.226062923	-0.147903265 Hartree
22	BD(1)H7(C6) 7s(100.00%)	0.762675633	0.069298375 Hartree
23	BD(1)C6(H8) 6s(31.53%)p2.17(68.42%)d0.00(0.05%)	1.219152577	-0.150488874 Hartree
24	BD(1)H8(C6) 8s(100.00%)	0.760316888	0.061460020 Hartree
25	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999118160	-10.097369553 Hartree
26	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998935126	-10.140102333 Hartree
27	CR(1)O3 s(100.00%)	1.999741729	-18.994182100 Hartree
28	CR(1)C4 s(100.00%)	1.999476037	-10.232459153 Hartree
29	CR(1)O5 s(100.00%)p0.00(0.00%)	1.999785428	-18.896076912 Hartree
30	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998958757	-10.059003476 Hartree
31	LP(1)O3 s(44.55%)p1.24(55.33%)d0.00(0.12%)	1.978448419	-0.647013285 Hartree
32	LP(2)O3 s(0.00%)p1.00(99.69%)d0.00(0.31%)	1.725174505	-0.343007620 Hartree
33	LP(1)O5 s(57.62%)p0.73(42.32%)d0.00(0.05%)	1.975024628	-0.699449737 Hartree
34	LP(2)O5 s(0.24%)p99.99(99.48%)d1.18(0.28%)	1.812240219	-0.272648614 Hartree
35	RY*(1)C1 s(2.98%)p31.06(92.70%)d1.45(4.32%)	0.002207315	0.678223508 Hartree
36	RY*(2)C1 s(8.10%)p11.10(89.90%)d0.25(2.00%)	0.001340703	0.654122974 Hartree
37	RY*(3)C1 s(0.00%)p1.00(19.11%)d4.23(80.89%)	0.000552389	1.910386933 Hartree
38	RY*(4)C1 s(6.50%)p0.45(2.93%)d13.94(90.57%)	0.000310234	2.010857003 Hartree
39	RY*(5)C1 s(0.00%)p1.00(4.26%)d22.49(95.74%)	0.000206342	1.774968898 Hartree
40	RY*(6)C1 s(0.00%)p1.00(76.67%)d0.30(23.33%)	0.000133731	0.997654204 Hartree
41	RY*(7)C1 s(77.64%)p0.15(11.94%)d0.13(10.41%)	0.000069268	1.331173752 Hartree
42	RY*(8)C1 s(8.81%)p0.02(0.21%)d10.33(90.98%)	0.000021190	2.363502619 Hartree
43	RY*(9)C1 s(20.47%)p0.09(1.88%)d3.79(77.65%)	0.000018794	2.438216010 Hartree
44	RY*(10)C1 s(75.57%)p0.01(0.58%)d0.32(23.85%)	0.000000971	3.758204815 Hartree
45	RY*(1)C2 s(13.00%)p6.40(83.21%)d0.29(3.79%)	0.006603871	0.844107074 Hartree
46	RY*(2)C2 s(22.08%)p2.73(60.29%)d0.80(17.63%)	0.003772586	1.274489703 Hartree
47	RY*(3)C2 s(0.00%)p1.00(46.54%)d1.15(53.46%)	0.002535245	1.392219599 Hartree
48	RY*(4)C2 s(43.21%)p1.17(50.38%)d0.15(6.41%)	0.002441986	1.040760832 Hartree
49	RY*(5)C2 s(0.00%)p1.00(38.67%)d1.59(61.33%)	0.001398230	1.508528158 Hartree
50	RY*(6)C2 s(2.45%)p0.63(1.54%)d39.17(96.01%)	0.000761226	2.537336650 Hartree
51	RY*(7)C2 s(24.08%)p0.12(2.88%)d3.03(73.04%)	0.000253473	2.116824984 Hartree
52	RY*(8)C2 s(91.55%)p0.01(1.31%)d0.08(7.14%)	0.000094014	4.129774592 Hartree
53	RY*(9)C2 s(0.00%)p1.00(14.84%)d5.74(85.16%)	0.000016759	1.726347479 Hartree
54	RY*(10)C2 s(3.82%)p0.12(0.45%)d25.03(95.73%)	0.000024299	2.220736932 Hartree
55	RY*(1)O3 s(0.00%)p1.00(95.47%)d0.05(4.53%)	0.001140388	1.049599416 Hartree
56	RY*(2)O3 s(1.72%)p37.97(65.37%)d19.11(32.91%)	0.001002589	1.213939822 Hartree
57	RY*(3)O3 s(73.79%)p0.10(7.11%)d0.26(19.10%)	0.000858207	1.989061534 Hartree
58	RY*(4)O3 s(4.50%)p17.76(79.99%)d3.44(15.50%)	0.000415823	1.344431093 Hartree
59	RY*(5)O3 s(0.00%)p1.00(4.51%)d21.19(95.49%)	0.000127157	1.733922629 Hartree
60	RY*(6)O3 s(16.25%)p2.35(38.25%)d2.80(45.51%)	0.000117353	2.143840195 Hartree
61	RY*(7)O3 s(19.11%)p0.26(4.90%)d3.98(75.99%)	0.000067062	2.301870232 Hartree
62	RY*(8)O3 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000055411	1.769574853 Hartree
63	RY*(9)O3 s(5.71%)p0.34(1.91%)d16.19(92.38%)	0.000022528	2.062935789 Hartree
64	RY*(10)O3 s(78.97%)p0.04(3.13%)d0.23(17.90%)	0.000003887	3.530671347 Hartree
65	RY*(1)C4 s(22.69%)p3.40(77.14%)d0.01(0.17%)	0.019548183	0.681834626 Hartree
66	RY*(2)C4 s(7.68%)p9.14(70.25%)d2.87(22.07%)	0.011105473	1.164575442 Hartree
67	RY*(3)C4 s(48.58%)p0.36(17.48%)d0.70(33.93%)	0.004945713	1.568092756 Hartree
68	RY*(4)C4 s(0.00%)p1.00(2.78%)d35.02(97.22%)	0.002620102	2.248536949 Hartree
69	RY*(5)C4 s(5.46%)p4.75(25.97%)d12.55(68.57%)	0.001810905	2.210068608 Hartree
70	RY*(6)C4 s(0.00%)p1.00(78.61%)d0.27(21.39%)	0.001591069	0.846121094 Hartree
71	RY*(7)C4 s(61.39%)p0.01(0.43%)d0.62(38.18%)	0.000263961	2.682258491 Hartree
72	RY*(8)C4 s(50.77%)p0.18(9.02%)d0.79(40.21%)	0.000110048	3.226315603 Hartree
73	RY*(9)C4 s(0.00%)p1.00(18.76%)d4.33(81.24%)	0.000083345	1.704305276 Hartree
74	RY*(10)C4 s(3.27%)p0.07(0.23%)d29.48(96.49%)	0.000009684	2.303450898 Hartree
75	RY*(1)O5 s(18.93%)p4.14(78.41%)d0.14(2.66%)	0.001555565	1.502671504 Hartree
76	RY*(2)O5 s(63.94%)p0.55(35.32%)d0.01(0.74%)	0.000864480	2.360063279 Hartree
77	RY*(3)O5 s(0.00%)p1.00(96.65%)d0.03(3.35%)	0.000648947	1.066825747 Hartree
78	RY*(4)O5 s(33.94%)p0.15(4.99%)d1.80(61.08%)	0.000212456	2.697504213 Hartree
79	RY*(5)O5 s(24.49%)p2.42(59.37%)d0.66(16.14%)	0.000073116	1.203099254 Hartree
80	RY*(6)O5 s(3.26%)p0.61(1.97%)d29.09(94.77%)	0.000021843	1.987646123 Hartree
81	RY*(7)O5 s(0.00%)p1.00(3.00%)d32.37(97.00%)	0.000007834	1.762422777 Hartree
82	RY*(8)O5 s(0.00%)p1.00(0.70%)d99.99(99.30%)	0.000011590	1.858178060 Hartree
83	RY*(9)O5 s(53.47%)p0.38(20.08%)d0.49(26.45%)	0.000008692	2.961960405 Hartree
84	RY*(10)O5 s(2.00%)p0.27(0.54%)d48.83(97.47%)	0.000003558	1.918637983 Hartree
85	RY*(1)C6 s(7.63%)p11.48(87.56%)d0.63(4.81%)	0.002565295	1.026380165 Hartree
86	RY*(2)C6 s(36.04%)p1.69(60.87%)d0.09(3.09%)	0.000927832	0.909914457 Hartree
87	RY*(3)C6 s(0.00%)p1.00(98.41%)d0.02(1.59%)	0.000586687	0.590116045 Hartree
88	RY*(4)C6 s(47.21%)p0.80(37.78%)d0.32(15.01%)	0.000090195	1.026164629 Hartree
89	RY*(5)C6 s(3.54%)p2.00(7.07%)d25.28(89.40%)	0.000047158	2.094927249 Hartree
90	RY*(6)C6 s(98.06%)p0.01(0.56%)d0.01(1.38%)	0.000003508	3.991216191 Hartree
91	RY*(7)C6 s(0.00%)p1.00(0.85%)d99.99(99.15%)	0.000006007	1.667728566 Hartree
92	RY*(8)C6 s(0.00%)p1.00(0.82%)d99.99(99.18%)	0.000000837	1.936812528 Hartree
93	RY*(9)C6 s(7.06%)p0.86(6.10%)d12.31(86.84%)	0.000009396	2.089697946 Hartree
94	RY*(10)C6 s(0.48%)p0.44(0.21%)d99.99(99.31%)	0.000007452	2.088998853 Hartree
95	RY*(1)H7 s(100.00%)	0.000890359	0.613236730 Hartree
96	RY*(1)H8 s(100.00%)	0.000404658	0.599791889 Hartree
97	RY*(1)H9 s(100.00%)	0.000696848	0.613219019 Hartree
98	RY*(1)H10 s(100.00%)	0.000696848	0.613219019 Hartree

Natural Bond Orbitals

Display Range		- / 98
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	11041, 11042	1.967527552	-0.636249884 Hartree
2	BD(1)C1-C4	11043, 11044	1.975414540	-0.629031352 Hartree
3	BD(1)C1-H9	11045, 11046	1.968380690	-0.542762875 Hartree
4	BD(1)C1-H10	11047, 11048	1.968380690	-0.542762875 Hartree
5	BD(1)C2-O3	11049, 11050	1.982942373	-0.899183468 Hartree
6	BD(1)C2-C6	11051, 11052	1.991213827	-0.773749075 Hartree
7	BD(2)C2-C6	11053, 11054	1.982702890	-0.293972336 Hartree
8	BD(1)O3-C4	11055, 11056	1.986964637	-0.861904518 Hartree
9	BD(1)C4-O5	11057, 11058	1.997967875	-1.112284701 Hartree
10	BD(2)C4-O5	11059, 11060	1.994749582	-0.398963808 Hartree
11	BD(1)C6-H7	11061, 11062	1.981315506	-0.521233415 Hartree
12	BD(1)C6-H8	11063, 11064	1.975116575	-0.526970316 Hartree
13	CR(1)C1	11065	1.999118160	-10.097369553 Hartree
14	CR(1)C2	11066	1.998935126	-10.140102333 Hartree
15	CR(1)O3	11067	1.999741729	-18.994182100 Hartree
16	CR(1)C4	11068	1.999476037	-10.232459153 Hartree
17	CR(1)O5	11069	1.999785426	-18.896076902 Hartree
18	CR(1)C6	11070	1.998958757	-10.059003476 Hartree
19	LP(1)O3	11071	1.978448419	-0.647013285 Hartree
20	LP(2)O3	11072	1.725174505	-0.343007620 Hartree
21	LP(1)O5	11073	1.975024627	-0.699449737 Hartree
22	LP(2)O5	11074	1.812240219	-0.272648614 Hartree
23	RY*(1)C1	11075	0.002207315	0.678223508 Hartree
24	RY*(2)C1	11076	0.001340703	0.654122974 Hartree
25	RY*(3)C1	11077	0.000552389	1.910386933 Hartree
26	RY*(4)C1	11078	0.000310234	2.010857003 Hartree
27	RY*(5)C1	11079	0.000206342	1.774968898 Hartree
28	RY*(6)C1	11080	0.000133731	0.997654204 Hartree
29	RY*(7)C1	11081	0.000069268	1.331173752 Hartree
30	RY*(8)C1	11082	0.000021190	2.363502619 Hartree
31	RY*(9)C1	11083	0.000018794	2.438216010 Hartree
32	RY*(10)C1	11084	0.000000971	3.758204815 Hartree
33	RY*(1)C2	11085	0.006603871	0.844107074 Hartree
34	RY*(2)C2	11086	0.003772586	1.274489703 Hartree
35	RY*(3)C2	11087	0.002535245	1.392219599 Hartree
36	RY*(4)C2	11088	0.002441986	1.040760832 Hartree
37	RY*(5)C2	11089	0.001398230	1.508528158 Hartree
38	RY*(6)C2	11090	0.000761226	2.537336650 Hartree
39	RY*(7)C2	11091	0.000253473	2.116824984 Hartree
40	RY*(8)C2	11092	0.000094014	4.129774592 Hartree
41	RY*(9)C2	11093	0.000016759	1.726347479 Hartree
42	RY*(10)C2	11094	0.000024299	2.220736932 Hartree
43	RY*(1)O3	11095	0.001140388	1.049599416 Hartree
44	RY*(2)O3	11096	0.001002589	1.213939822 Hartree
45	RY*(3)O3	11097	0.000858207	1.989061534 Hartree
46	RY*(4)O3	11098	0.000415823	1.344431093 Hartree
47	RY*(5)O3	11099	0.000127157	1.733922629 Hartree
48	RY*(6)O3	11100	0.000117353	2.143840195 Hartree
49	RY*(7)O3	11101	0.000067062	2.301870232 Hartree
50	RY*(8)O3	11102	0.000055411	1.769574853 Hartree
51	RY*(9)O3	11103	0.000022528	2.062935789 Hartree
52	RY*(10)O3	11104	0.000003887	3.530671347 Hartree
53	RY*(1)C4	11105	0.019548183	0.681834626 Hartree
54	RY*(2)C4	11106	0.011105473	1.164575442 Hartree
55	RY*(3)C4	11107	0.004945713	1.568092756 Hartree
56	RY*(4)C4	11108	0.002620102	2.248536949 Hartree
57	RY*(5)C4	11109	0.001810905	2.210068608 Hartree
58	RY*(6)C4	11110	0.001591069	0.846121094 Hartree
59	RY*(7)C4	11111	0.000263961	2.682258491 Hartree
60	RY*(8)C4	11112	0.000110048	3.226315603 Hartree
61	RY*(9)C4	11113	0.000083345	1.704305276 Hartree
62	RY*(10)C4	11114	0.000009684	2.303450898 Hartree
63	RY*(1)O5	11115	0.001555565	1.502671504 Hartree
64	RY*(2)O5	11116	0.000864480	2.360063279 Hartree
65	RY*(3)O5	11117	0.000648947	1.066825747 Hartree
66	RY*(4)O5	11118	0.000212456	2.697504213 Hartree
67	RY*(5)O5	11119	0.000073116	1.203099254 Hartree
68	RY*(6)O5	11120	0.000021843	1.987646123 Hartree
69	RY*(7)O5	11121	0.000007834	1.762422777 Hartree
70	RY*(8)O5	11122	0.000011590	1.858178060 Hartree
71	RY*(9)O5	11123	0.000008692	2.961960405 Hartree
72	RY*(10)O5	11124	0.000003558	1.918637983 Hartree
73	RY*(1)C6	11125	0.002565295	1.026380165 Hartree
74	RY*(2)C6	11126	0.000927832	0.909914457 Hartree
75	RY*(3)C6	11127	0.000586687	0.590116045 Hartree
76	RY*(4)C6	11128	0.000090195	1.026164629 Hartree
77	RY*(5)C6	11129	0.000047158	2.094927249 Hartree
78	RY*(6)C6	11130	0.000003508	3.991216191 Hartree
79	RY*(7)C6	11131	0.000006007	1.667728566 Hartree
80	RY*(8)C6	11132	0.000000837	1.936812528 Hartree
81	RY*(9)C6	11133	0.000009396	2.089697946 Hartree
82	RY*(10)C6	11134	0.000007452	2.088998853 Hartree
83	RY*(1)H7	11135	0.000890359	0.613236730 Hartree
84	RY*(1)H8	11136	0.000404658	0.599791889 Hartree
85	RY*(1)H9	11137	0.000696848	0.613219019 Hartree
86	RY*(1)H10	11138	0.000696848	0.613219019 Hartree
87	BD*(1)C1-C2		0.023659858	0.376428236 Hartree
88	BD*(1)C1-C4		0.070015567	0.319329303 Hartree
89	BD*(1)C1-H9		0.011092393	0.396155294 Hartree
90	BD*(1)C1-H10		0.011092393	0.396155294 Hartree
91	BD*(1)C2-O3		0.038542779	0.319104232 Hartree
92	BD*(1)C2-C6		0.021206253	0.648072987 Hartree
93	BD*(2)C2-C6		0.127909991	0.027380475 Hartree
94	BD*(1)O3-C4		0.124299520	0.286957038 Hartree
95	BD*(1)C4-O5		0.027572541	0.593231165 Hartree
96	BD*(2)C4-O5		0.194250339	-0.010742003 Hartree
97	BD*(1)C6-H7		0.007423049	0.442628525 Hartree
98	BD*(1)C6-H8		0.004352890	0.437941462 Hartree

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